Skip to main content
. Author manuscript; available in PMC: 2014 May 16.
Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2013 May 16;117(19):9673–9692. doi: 10.1021/jp311076w

Figure 9.

Figure 9

Charged excitations (1’) and (6’) for doped TiO2 surface. Abbreviations and symbols are defined same way as in the previous figure. Panels a,b,d,e show partial charge density of a given KSO. Panels c, f show partial chagre density integrated over x,y directions, as function of z. This figure show charged transitions which are associated with surface Ru-doping and do not have similar orbital symmetry with those of undoped titania surface. Lowest charged, semi-bright transition HO′ − 2 → LU′ + 4 at transition energy εij = 1.35 eV with oscillator strength f = 0.89 is represented by panels a–c, labeled as (1’) in Table 2. Panels a and panel c, green dashes stand for HO′ − 2. Panel b and panel c, solid red line stand for LU′ + 4. Second charged, semi-bright transition is HO′ − 13 → LU′ + 1 at transition energy εij = 2.1087 eV 2.87 eV with oscillator strength f = 0.18 is represented by panels d–f, labeled as (6’) in Table 2. Panel d and panel f, green dashes stand for HO′ − 13. Panel e and panel f, solid red line stand for LU′ + 1.